B₁₂@Mg₂₀B₁₂: A Stable Molecular Pentakis Dodecahedron

Abstract

A stable core–shell Mg20B24 structure has been constructed and investigated using first-principles calculations. This molecule consists of a boron icosahedron core with an Ih symmetry and a pentakis dodecahedron shell composed of an intercalated boron icosahedron and magnesium dodecahedron. Frequency analysis shows that the molecule was static stable, and its highest frequency of 685.4 cm–1 corresponds to the powerful “breathing” mode of the B12 core, and the lowest frequency is 141.6 cm–1 due to the vibrations of the outer shell. The molecular dynamics calculations suggest that it is stable at about 1600 K. Results show that the molecule has a highest-occupied molecular orbital–lowest-unoccupied molecular orbital gap of about 1.07 eV. This molecule may be a promising hydrogen storage material. There presents a double-shell distribution of absorbed H2 molecules for this molecule, and ∼175 H2 molecules are adsorbed on Mg20B24, with the gravimetric hydrogen density reaching ∼32.1%.

DFT study of efficient hydrogen storage on B12@Ca14 cage

“…Subsequently, to investigate the hydrogen storage properties for the B 12 @Ca 14 structure, a spherical distribution model of 250 H 2 molecules, which has been used to study the hydrogen storage capacities of coreshell structures [54,55], was combined with the B 12 @Ca 14 structure to simplify the model construction process, and the B 12 @Ca 14 -250H 2 structure was obtained. After energy minimizing for the B 12 @Ca 14 -250H 2 structure, distributions of different atoms are shown in figure 9.…”

Large-size gold–aluminum alloy cluster Al12Au60 stabilized by an encapsulating B12 icosahedron: a first-principles study

“…In this paper, large goldaluminum alloy clusters of Al 12 Au 60 were constructed based on the well-known Au 72 cage by replacing 12 Au atoms in the center of Au 5 pentagons with 12 Al atoms. The widespread B 12 icosahedron was selected for encapsulation into Al 12 Au 60 to stabilize the alloyed Al 12 Au 60 cage due to its superiority in constructing stable core-shell structures [44][45][46][47]. The detailed construction process can be described as follows.…”